LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -41.6527 0) to (51.0096 41.6527 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.82967 5.3549 5.74814 Created 1684 atoms create_atoms CPU = 0.000511169 secs 1684 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.82967 5.3549 5.74814 Created 1684 atoms create_atoms CPU = 0.000429869 secs 1684 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 15 25 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 56 atoms, new total = 3312 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 15 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.507 | 6.507 | 6.507 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14643.547 0 -14643.547 -2075.2571 13 0 -14671.22 0 -14671.22 26141.971 Loop time of 0.472636 on 1 procs for 13 steps with 3312 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14643.5469246 -14671.2151717 -14671.2204838 Force two-norm initial, final = 25.7274 223.338 Force max component initial, final = 3.06569 81.5629 Final line search alpha, max atom move = 2.7148e-07 2.21427e-05 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46534 | 0.46534 | 0.46534 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037186 | 0.0037186 | 0.0037186 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003581 | | | 0.76 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435316 ave 435316 max 435316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435316 Ave neighs/atom = 131.436 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.507 | 6.507 | 6.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -14671.22 0 -14671.22 26141.971 36639.031 17 0 -14696.295 0 -14696.295 61995.421 36676.193 Loop time of 0.197393 on 1 procs for 4 steps with 3312 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14671.2204838 -14696.2826755 -14696.2951257 Force two-norm initial, final = 911.995 5276.32 Force max component initial, final = 881.016 1863.71 Final line search alpha, max atom move = 1.04222e-09 1.9424e-06 Iterations, force evaluations = 4 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18992 | 0.18992 | 0.18992 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015206 | 0.0015206 | 0.0015206 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005956 | | | 3.02 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435912 ave 435912 max 435912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435912 Ave neighs/atom = 131.616 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 15 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.645 | 6.645 | 6.645 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14696.295 0 -14696.295 61995.421 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435856 ave 435856 max 435856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435856 Ave neighs/atom = 131.599 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.645 | 6.645 | 6.645 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -14696.295 -14696.295 51.066276 83.305443 8.621378 61995.421 61995.421 63268.243 130527.19 -7809.1669 2.3084714 1969.3336 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217928 ave 217928 max 217928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435856 ave 435856 max 435856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435856 Ave neighs/atom = 131.599 Neighbor list builds = 0 Dangerous builds = 0 3312 -14696.2951256538 eV 2.30847140559109 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00